2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide

C32H33FN6O5S — CID 11570934

IUPAC2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C32H33FN6O5S/c1-45(42,43)37-23-8-11-27(12-9-23)44-30-14-7-22(20-35-30)21-38-17-15-26(16-18-38)39(25-5-3-2-4-6-25)32(41)36-24-10-13-29(33)28(19-24)31(34)40/h2-14,19-20,26,37H,15-18,21H2,1H3,(H2,34,40)(H,36,41)
InChIKeyGIAUMNTVDYPZCW-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.19
Rot. Bonds10

About 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide

2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (PubChem CID 11570934) has the molecular formula C32H33FN6O5S and a molecular weight of 632.72 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
PubChem CID11570934
Molecular FormulaC32H33FN6O5S
Molecular Weight632.72 g/mol
Exact Mass632.22
IUPAC Name2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C32H33FN6O5S/c1-45(42,43)37-23-8-11-27(12-9-23)44-30-14-7-22(20-35-30)21-38-17-15-26(16-18-38)39(25-5-3-2-4-6-25)32(41)36-24-10-13-29(33)28(19-24)31(34)40/h2-14,19-20,26,37H,15-18,21H2,1H3,(H2,34,40)(H,36,41)
InChIKeyGIAUMNTVDYPZCW-UHFFFAOYSA-N
XLogP5.19
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (CID 11570934) is 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The InChIKey is GIAUMNTVDYPZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O5S/c1-45(42,43)37-23-8-11-27(12-9-23)44-30-14-7-22(20-35-30)21-38-17-15-26(16-18-38)39(25-5-3-2-4-6-25)32(41)36-24-10-13-29(33)28(19-24)31(34)40/h2-14,19-20,26,37H,15-18,21H2,1H3,(H2,34,40)(H,36,41).
What are the key properties of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide has a molecular weight of 632.72 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is sourced from PubChem (CID 11570934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).